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Efficient tampering of a coulomb exploding cluster embedded in a hydrogen shell

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Abstract

Based on molecular dynamics (MD) simulations, we explore the efficiency of molecular hydrogen as a tamper material in X-ray diffraction imaging of single nanoparticles. An \(\hbox {Ar}_{55}\) cluster serves as a model system for a nanoparticle which is embedded in a hydrogen shell of various sizes. The MD model accounts for the initial photoionization and Auger electron emission of the \(\hbox {Ar}_{55}\) core, the secondary field and impact ionizations in the core and in the tamper shell, and the neutralization of the electron deficiency in the core by the fast migration of electrons from the tamper shell to the core. We find that a low first ionization potential is crucial for a massive electron migration and thus for the efficiency of the tamper material. Accordingly, hydrogen is a much more efficient tamper material than the isoelectronic helium, for which we have performed comparative simulations. To fully exploit the tamper effect of hydrogen, the core must be completely embedded by the tamper shell. In this context, it is encouraging that Kuma et al. (J Phys. Chem. A 115, 7392 (2011) showed that it is possible to coat a sample by hydrogen inside helium nanodroplets. While water with its even lower first ionization potential is the natural tamper material for biological samples, hydrogen could be an alternative in material science.

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Data Availability Statement

This manuscript has no associated data or the data will not be deposited. [Authors’ comment: The original simulation data are very voluminous (many gigabytes of binary data) and will not be deposited here but are available from the authors upon request.]

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Acknowledgements

The authors gratefully acknowledge financial support from the Basque Government (project IT1254-19) and from the Spanish Ministerio de Economia y Competividad (project CTQ2015-67660-P), Deutsche Forschungsgemeinschaft (DFG) within the project MU 2347/12-1 and STI 125/22-2 in the frame of the Priority Programme 1840 ‘Quantum Dynamics in Tailored Intense Fields’, and the Carlsberg Foundation. Computational and manpower support provided by IZO-SGI SG Iker of UPV/EHU and European funding (EDRF and ESF) is gratefully acknowledged.

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Authors and Affiliations

  1. Kimika Fakultatea, Euskal Herriko Unibertsitatea (UPV/EHU) and Donostia International Physics Center (DIPC), P.K. 1072, 20080, Donostia, Spain

    A. Heidenreich

  2. IKERBASQUE, Basque Foundation for Science, 48011, Bilbao, Spain

    A. Heidenreich

  3. Department of Physics and Astronomy, Aarhus University, 8000, Aarhus C, Denmark

    M. Mudrich

  4. Department of Physics, Indian Institute of Technology, Madras, Chennai, 600 036, India

    M. Mudrich

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  1. A. Heidenreich
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AH and MM together developed the research idea. AH performed the calculations and analyzed the data. AH and MM jointly wrote the manuscript.

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Correspondence to A. Heidenreich.

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Heidenreich, A., Mudrich, M. Efficient tampering of a coulomb exploding cluster embedded in a hydrogen shell. Eur. Phys. J. Spec. Top. 230, 4025–4034 (2021). https://doi.org/10.1140/epjs/s11734-021-00190-1

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